C0-freq

Title:	C0-freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484802
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H24LiNO4
Calculation type:	Single point Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
C0-freq
N	0.159458	1.055417	-1.479129
O	1.433297	0.912168	-1.251001
C	-0.507322	2.083841	-1.078466
C	-0.475694	-0.053424	-2.194244
H	-1.572934	2.096094	-1.316962
C	0.151729	3.164405	-0.303059
H	0.076280	-0.215784	-3.129709
H	-0.401372	-0.947730	-1.560801
H	-1.527598	0.178203	-2.400401
H	1.017858	3.563056	-0.856378
H	-0.556440	3.976008	-0.090588
H	0.536268	2.754727	0.646600
C	-0.252936	0.206512	1.622590
C	-1.399842	-0.140216	1.324487
O	0.911578	0.536915	1.909251
Li	2.077708	0.201337	0.413766
O	2.160298	-1.738902	0.239734
O	3.912004	0.863025	0.560293
C	1.749782	-2.611229	1.275304
H	0.765327	-3.057634	1.045909
H	2.487493	-3.421398	1.420522
H	1.670386	-2.018815	2.196325
C	2.317019	-2.372841	-1.013403
H	1.377461	-2.862035	-1.329341
H	2.583725	-1.601990	-1.748982
H	3.116295	-3.135388	-0.971514
C	4.919665	0.181584	-0.162692
H	5.922961	0.463425	0.204658
H	4.770803	-0.895924	-0.009042
H	4.857219	0.409942	-1.242482
C	4.016959	2.272680	0.474809
H	3.944139	2.612791	-0.573384
H	3.191077	2.706176	1.055673
H	4.976305	2.618080	0.900747
C	-2.714206	-0.403732	0.809355
C	-3.690328	0.616520	0.737993
C	-3.074908	-1.681711	0.325348
C	-4.956542	0.370583	0.206616
H	-3.438417	1.614779	1.108046
C	-4.342009	-1.922940	-0.205774
H	-2.339338	-2.490402	0.369431
C	-5.292856	-0.899918	-0.270020
H	-5.689908	1.182379	0.164449
H	-4.589953	-2.923554	-0.574375
H	-6.286083	-1.091132	-0.686879

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C3	1.289489
N1	C4	1.464355
N1	O2	1.302009
C3	C6	1.484326
C3	H5	1.092044
C4	H9	1.096656
C4	H7	1.098240
C4	H8	1.098434
C6	H12	1.103430
C6	H11	1.097883
C6	H10	1.102390
C13	C14	1.234698
C13	O15	1.243959
C14	C35	1.436090
Li16	O2	1.921457
Li16	O18	1.955490
Li16	O15	1.925863
Li16	O17	1.949778
O17	C19	1.414879
O17	C23	1.413079
O18	C31	1.416139
O18	C27	1.415079
C19	H21	1.105296
C19	H22	1.097970
C19	H20	1.105012
C23	H25	1.098371
C23	H24	1.105394
C23	H26	1.105475
C27	H29	1.098541
C27	H28	1.104981
C27	H30	1.105438
C31	H34	1.105020
C31	H33	1.098819
C31	H32	1.104394
C35	C37	1.413364
C35	C36	1.413797
C36	H39	1.094038
C36	C38	1.395043
C37	C40	1.394929
C37	H41	1.094069
C38	H43	1.094813
C38	C42	1.398021
C40	C42	1.398146
C40	H44	1.094793
C42	H45	1.093999

Solvation input


CPCM Dielectric	-0.03087259027204Eh
Parameters:
Epsilon	7.4257
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
N	1.8900
O	2.2940
C	1.8500
H	1.2000
Li	1.8200

Total SCF energy

	Value	Units
Total Energy	-948.83448402526255	Eh
Nuclear Repulsion	1672.70707492331371	Eh
Electronic Energy	-2621.50762458729241	Eh
One Electron Energy	-4615.24109614244389	Eh
Two Electron Energy	1993.73347155515148	Eh
Potential Energy	-1886.57704813201872	Eh
Kinetic Energy	937.74256410675605	Eh
Virial Ratio	2.01182832084525

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.994039904	-10.022932464	1.971107440
y	-1.412320414	1.414763911	0.002443497
z	-8.523084276	5.536661599	-2.986422677
μ [Debye]			9.095230553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-948.83448403	Eh
Dispersion correction	-0.08791905	Eh
Final Single Point Energy	-948.92240308	Eh
CPCM Dielectric	-0.03087259	Eh
Nuclear Repulsion	1672.70707492	Eh
Zero point vibrational energy	0.37559464	Eh


Total enthalpy	-948.51868931	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04571407	Eh
Rotational entropy	0.01635331	Eh
Translational entropy	0.02037574	Eh
Final entropy	0.08244312	Eh
Final Gibbs free energy	-948.60113242	Eh

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